11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile

C18H5N11 — CID 87199494

IUPAC11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile
SMILES[C-]#[N+]c1nc2c(nc1C#N)c1c(c3nc([N+]#[C-])c([N+]#[C-])nc32)N=C(C#N)C(C)N1
InChIInChI=1S/C18H5N11/c1-7-8(5-19)25-11-10(24-7)12-13(27-16(21-2)9(6-20)26-12)15-14(11)28-17(22-3)18(23-4)29-15/h7,24H,1H3
InChIKeyHAENGAKZUKIRES-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.51
Rot. Bonds

About 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile

11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile (PubChem CID 87199494) has the molecular formula C18H5N11 and a molecular weight of 375.32 g/mol. Its IUPAC name is 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile.

Molecular Properties

Compound Name11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile
PubChem CID87199494
Molecular FormulaC18H5N11
Molecular Weight375.32 g/mol
Exact Mass375.07
IUPAC Name11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile
SMILES[C-]#[N+]c1nc2c(nc1C#N)c1c(c3nc([N+]#[C-])c([N+]#[C-])nc32)N=C(C#N)C(C)N1
InChIInChI=1S/C18H5N11/c1-7-8(5-19)25-11-10(24-7)12-13(27-16(21-2)9(6-20)26-12)15-14(11)28-17(22-3)18(23-4)29-15/h7,24H,1H3
InChIKeyHAENGAKZUKIRES-UHFFFAOYSA-N
XLogP3.51
TPSA136.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile with MolForge

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Related Compounds

22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile
CID 123955396
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 158256825
17,26,27-triisocyano-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,7,16-tricarbonitrile
CID 59342888
11,16-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,17-tetracarbonitrile
CID 123303930
16,17-diisocyano-3,5,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,6,10,11-tetracarbonitrile
CID 153470848
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile
CID 163593865
10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile
CID 59650556
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898
3,6-diamino-5-isocyanopyrazine-2-carbonitrile
CID 140915767
15-isocyano-13,16-diazaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene-14-carbonitrile
CID 153456464
4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile
CID 140956153
26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile
CID 143591812

Frequently Asked Questions

What is the IUPAC name of 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile?
The IUPAC name of 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile (CID 87199494) is 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile.
What is the SMILES notation for 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile?
The canonical SMILES for 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile is [C-]#[N+]c1nc2c(nc1C#N)c1c(c3nc([N+]#[C-])c([N+]#[C-])nc32)N=C(C#N)C(C)N1.
What is the InChIKey of 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile?
The InChIKey is HAENGAKZUKIRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5N11/c1-7-8(5-19)25-11-10(24-7)12-13(27-16(21-2)9(6-20)26-12)15-14(11)28-17(22-3)18(23-4)29-15/h7,24H,1H3.
What are the key properties of 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile?
11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile has a molecular weight of 375.32 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile is sourced from PubChem (CID 87199494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).